Related Experiment Video
Updated: Jul 10, 2026
Formation of Ordered Biomolecular Structures by the Self-assembly of Short Peptides
Published on: November 21, 2013
Automated descriptors for high-throughput screening of peptide self-assembly
Raj Kumar Rajaram Baskaran1, Alexander van Teijlingen1, Tell Tuttle1
1Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow, G1 1XL, UK. tell.tuttle@strath.ac.uk.
None:
We present five automated descriptors: Aggregate Detection Index (ADI); Sheet Formation Index (SFI); Vesicle Formation Index (VFI); Tube Formation Index (TFI); and Fibre Formation Index (FFI), that have been designed for analysing peptide self-assembly in molecular dynamics simulations. These descriptors, implemented as Python modules, enhance analytical precision and enable the development of screening methods tailored to specific structural targets rather than general aggregation. Initially tested on the FF dipeptide, the descriptors were validated using a comprehensive dipeptide dataset. This approach facilitates the identification of promising self-assembling moieties with nanoscale properties directly linked to macroscale functions, such as hydrogel formation.
Related Concept Videos
02:50Spindle Assembly
In most cells, centrosomes are the primary microtubule nucleation centers. In the centrosome-mediated pathway, the G2-prophase transition triggers centrosome maturation and increased microtubule nucleation. Progressive nucleation results in a microtubule array...
01:19Mass Analyzers: Common Types